1-(2,6-dimethylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase编号: 35960
• 分子式: C14H18N2S
• 平均质量: 246.37112
• 单一同位素质量: 246.11906959
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(cccc1C)C
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1c(C)cccc1C
• InChI: InChI=1S/C14H18N2S/c1-10-6-5-7-11(2)12(10)16-9-8-14(3,4)15-13(16)17/h5-9H,1-4H3,(H,15,17)
• InChIKey: ILXVUIPJKZUNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC传统名: 1-(2,6-dimethylphenyl)-4,4-dimethylpyrimidine-2-thiol
• 别名: 1-(2,6-Dimethylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

登记号

• MDL号: MFCD12027421
• PubChem SID: 160999267
• PubChem CID: 25220146

理论计算性质

• 摩尔折射率: 77.3964 cm^3
• 极化性: 28.902184 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 7.0319157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.255398
• LogD (pH = 7.4): 4.0715485
• Log P: 4.40279

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false